[(Z)-2-cyclopropyl-1-(2-methoxyphenyl)ethenyl] trifluoromethanesulfonate

C13H13F3O4S — CID 11324724

IUPAC[(Z)-2-cyclopropyl-1-(2-methoxyphenyl)ethenyl] trifluoromethanesulfonate
SMILESCOc1ccccc1/C(=C/C1CC1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H13F3O4S/c1-19-11-5-3-2-4-10(11)12(8-9-6-7-9)20-21(17,18)13(14,15)16/h2-5,8-9H,6-7H2,1H3/b12-8-
InChIKeyLIMCCGMVILIDKV-WQLSENKSSA-N
MW322.30 g/mol
LogP3.31
Rot. Bonds5

About [(Z)-2-cyclopropyl-1-(2-methoxyphenyl)ethenyl] trifluoromethanesulfonate

[(Z)-2-cyclopropyl-1-(2-methoxyphenyl)ethenyl] trifluoromethanesulfonate (PubChem CID 11324724) has the molecular formula C13H13F3O4S and a molecular weight of 322.30 g/mol. Its IUPAC name is [(Z)-2-cyclopropyl-1-(2-methoxyphenyl)ethenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(Z)-2-cyclopropyl-1-(2-methoxyphenyl)ethenyl] trifluoromethanesulfonate
PubChem CID11324724
Molecular FormulaC13H13F3O4S
Molecular Weight322.30 g/mol
Exact Mass322.05
IUPAC Name[(Z)-2-cyclopropyl-1-(2-methoxyphenyl)ethenyl] trifluoromethanesulfonate
SMILESCOc1ccccc1/C(=C/C1CC1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H13F3O4S/c1-19-11-5-3-2-4-10(11)12(8-9-6-7-9)20-21(17,18)13(14,15)16/h2-5,8-9H,6-7H2,1H3/b12-8-
InChIKeyLIMCCGMVILIDKV-WQLSENKSSA-N
XLogP3.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[(Z)-2-cyclopropyl-1-(2-hydroxyphenyl)ethenyl] trifluoromethanesulfonate
CID 11404051
1-(2-ethyl-3-methoxyphenyl)ethenyl trifluoromethanesulfonate
CID 143014498
(E)-4,4,4-trifluoro-1-(2-methoxyphenyl)but-2-en-1-one
CID 125476147
(2,3-dimethoxyphenyl) trifluoromethanesulfonate
CID 22096593
(3-methoxy-2-phenylphenyl) trifluoromethanesulfonate
CID 145126504
[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane
CID 130176801
2-methoxybenzamide;2,2,2-trifluoroacetic acid
CID 69456154
(4-methoxy-1-benzothiophen-3-yl) trifluoromethanesulfonate
CID 23103565
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
2-(2-methoxybenzoyl)cyclopentane-1-carboxylic acid
CID 53411585
cyclohexyl 2-methoxybenzenecarboperoxoate
CID 173268005
2-cyclohexyl-2-hydroxy-1-(2-methoxyphenyl)ethanone
CID 103457383

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-cyclopropyl-1-(2-methoxyphenyl)ethenyl] trifluoromethanesulfonate?
The IUPAC name of [(Z)-2-cyclopropyl-1-(2-methoxyphenyl)ethenyl] trifluoromethanesulfonate (CID 11324724) is [(Z)-2-cyclopropyl-1-(2-methoxyphenyl)ethenyl] trifluoromethanesulfonate.
What is the SMILES notation for [(Z)-2-cyclopropyl-1-(2-methoxyphenyl)ethenyl] trifluoromethanesulfonate?
The canonical SMILES for [(Z)-2-cyclopropyl-1-(2-methoxyphenyl)ethenyl] trifluoromethanesulfonate is COc1ccccc1/C(=C/C1CC1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(Z)-2-cyclopropyl-1-(2-methoxyphenyl)ethenyl] trifluoromethanesulfonate?
The InChIKey is LIMCCGMVILIDKV-WQLSENKSSA-N. The full InChI is InChI=1S/C13H13F3O4S/c1-19-11-5-3-2-4-10(11)12(8-9-6-7-9)20-21(17,18)13(14,15)16/h2-5,8-9H,6-7H2,1H3/b12-8-.
What are the key properties of [(Z)-2-cyclopropyl-1-(2-methoxyphenyl)ethenyl] trifluoromethanesulfonate?
[(Z)-2-cyclopropyl-1-(2-methoxyphenyl)ethenyl] trifluoromethanesulfonate has a molecular weight of 322.30 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-cyclopropyl-1-(2-methoxyphenyl)ethenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11324724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).